N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-cyclohexylmethanamine

C17H24BrNO2 — CID 43371385

IUPACN-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-cyclohexylmethanamine
SMILESBrc1cc(CNCC2CCCCC2)cc2c1OCCCO2
InChIInChI=1S/C17H24BrNO2/c18-15-9-14(10-16-17(15)21-8-4-7-20-16)12-19-11-13-5-2-1-3-6-13/h9-10,13,19H,1-8,11-12H2
InChIKeyJPLRBMRZLIRWKM-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.28
Rot. Bonds4

About N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-cyclohexylmethanamine

N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-cyclohexylmethanamine (PubChem CID 43371385) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-cyclohexylmethanamine.

Molecular Properties

Compound NameN-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-cyclohexylmethanamine
PubChem CID43371385
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC NameN-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-cyclohexylmethanamine
SMILESBrc1cc(CNCC2CCCCC2)cc2c1OCCCO2
InChIInChI=1S/C17H24BrNO2/c18-15-9-14(10-16-17(15)21-8-4-7-20-16)12-19-11-13-5-2-1-3-6-13/h9-10,13,19H,1-8,11-12H2
InChIKeyJPLRBMRZLIRWKM-UHFFFAOYSA-N
XLogP4.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-cyclohexylmethanamine with MolForge

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Related Compounds

N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115595693
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43143928
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-phenylmethanamine
CID 43143987
(2S)-1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propan-2-ol
CID 93081738
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 43143969
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,2-dimethylbutan-1-amine
CID 103460388
3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propanoic acid
CID 43326860
1-cyclobutyl-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
CID 60790517
N-[2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]ethyl]acetamide
CID 43326850
[1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]methanol
CID 115733349
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine
CID 103838588

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-cyclohexylmethanamine?
The IUPAC name of N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-cyclohexylmethanamine (CID 43371385) is N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-cyclohexylmethanamine.
What is the SMILES notation for N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-cyclohexylmethanamine?
The canonical SMILES for N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-cyclohexylmethanamine is Brc1cc(CNCC2CCCCC2)cc2c1OCCCO2.
What is the InChIKey of N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-cyclohexylmethanamine?
The InChIKey is JPLRBMRZLIRWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c18-15-9-14(10-16-17(15)21-8-4-7-20-16)12-19-11-13-5-2-1-3-6-13/h9-10,13,19H,1-8,11-12H2.
What are the key properties of N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-cyclohexylmethanamine?
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-cyclohexylmethanamine has a molecular weight of 354.29 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-cyclohexylmethanamine is sourced from PubChem (CID 43371385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).